2,2,2-trifluoro-N-(2-{[3-(propan-2-yl)-1,2-oxazol-5-yl]formamido}ethyl)acetamide

• ChemBase编号: 844665
• 分子式: C11H14F3N3O3
• 平均质量: 293.2423696
• 单一同位素质量: 293.09872598
• SMILES: c1(cc(no1)C(C)C)C(=O)NCCNC(=O)C(F)(F)F
• Canonical SMILES: CC(c1noc(c1)C(=O)NCCNC(=O)C(F)(F)F)C
• InChI: InChI=1S/C11H14F3N3O3/c1-6(2)7-5-8(20-17-7)9(18)15-3-4-16-10(19)11(12,13)14/h5-6H,3-4H2,1-2H3,(H,15,18)(H,16,19)
• InChIKey: AJAKKOUPAALMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-N-(2-{[3-(propan-2-yl)-1,2-oxazol-5-yl]formamido}ethyl)acetamide
• IUPAC传统名: 2,2,2-trifluoro-N-{2-[(3-isopropyl-1,2-oxazol-5-yl)formamido]ethyl}acetamide
• 别名: 3-isopropyl-N-{2-[(trifluoroacetyl)amino]ethyl}isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.6706657
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6693725
• LogD (pH = 7.4): -0.024032034
• Log P: 0.8611924
• 摩尔折射率: 63.5493 cm^3
• 极化性: 22.9 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.11
• LOG S: -2.74
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5